CHEBI:175196 - Isoyatein

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isoyatein
ChEBI ID CHEBI:175196
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H24O7
Net Charge 0
Average Mass 400.427
Monoisotopic Mass 400.15220
InChI InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKey HHRGVAZECZEYPH-JKSUJKDBSA-N
SMILES O1C[C@@H]([C@@H](CC2=CC=3OCOC3C=C2)C1=O)CC4=CC(OC)=C(OC)C(OC)=C4
ChEBI Ontology
Outgoing Isoyatein (CHEBI:175196) is a lignan (CHEBI:25036)
IUPAC Name
(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Manual Xref Database
8962466 ChemSpider
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